N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

C28H28F4N6O4S — CID 178181206

About N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 178181206) has the molecular formula C28H28F4N6O4S and a molecular weight of 620.63 g/mol. Its IUPAC name is N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• PubChem CID: 178181206
• Molecular Formula: C28H28F4N6O4S
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.18
• IUPAC Name: N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• SMILES: CC(C)n1c(=O)c(-c2c(F)c(F)c(NS(C)(=O)=O)c(F)c2-c2ccccc2F)cc2cnc(N[C@@H]3CNC[C@H](O)C3)nc21
• InChI: InChI=1S/C28H28F4N6O4S/c1-13(2)38-26-14(10-34-28(36-26)35-15-9-16(39)12-33-11-15)8-18(27(38)40)21-20(17-6-4-5-7-19(17)29)23(31)25(24(32)22(21)30)37-43(3,41)42/h4-8,10,13,15-16,33,37,39H,9,11-12H2,1-3H3,(H,34,35,36)/t15-,16+/m0/s1
• InChIKey: IJFKZRJRVSKFTJ-JKSUJKDBSA-N
• XLogP: 3.77
• TPSA: 138.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 178181206) is N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is CC(C)n1c(=O)c(-c2c(F)c(F)c(NS(C)(=O)=O)c(F)c2-c2ccccc2F)cc2cnc(N[C@@H]3CNC[C@H](O)C3)nc21.

What is the InChIKey of N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The InChIKey is IJFKZRJRVSKFTJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H28F4N6O4S/c1-13(2)38-26-14(10-34-28(36-26)35-15-9-16(39)12-33-11-15)8-18(27(38)40)21-20(17-6-4-5-7-19(17)29)23(31)25(24(32)22(21)30)37-43(3,41)42/h4-8,10,13,15-16,33,37,39H,9,11-12H2,1-3H3,(H,34,35,36)/t15-,16+/m0/s1.

What are the key properties of N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 620.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 178181206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).